(5-methyl-1H-pyrazol-4-yl)methanethiol

C5H8N2S — CID 20648898

IUPAC(5-methyl-1H-pyrazol-4-yl)methanethiol
SMILESCc1[nH]ncc1CS
InChIInChI=1S/C5H8N2S/c1-4-5(3-8)2-6-7-4/h2,8H,3H2,1H3,(H,6,7)
InChIKeyXHGWCEXZQVFZCC-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.15
Rot. Bonds1

About (5-methyl-1H-pyrazol-4-yl)methanethiol

(5-methyl-1H-pyrazol-4-yl)methanethiol (PubChem CID 20648898) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-4-yl)methanethiol.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-4-yl)methanethiol
PubChem CID20648898
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name(5-methyl-1H-pyrazol-4-yl)methanethiol
SMILESCc1[nH]ncc1CS
InChIInChI=1S/C5H8N2S/c1-4-5(3-8)2-6-7-4/h2,8H,3H2,1H3,(H,6,7)
InChIKeyXHGWCEXZQVFZCC-UHFFFAOYSA-N
XLogP1.15
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-4-yl)methanethiol?
The IUPAC name of (5-methyl-1H-pyrazol-4-yl)methanethiol (CID 20648898) is (5-methyl-1H-pyrazol-4-yl)methanethiol.
What is the SMILES notation for (5-methyl-1H-pyrazol-4-yl)methanethiol?
The canonical SMILES for (5-methyl-1H-pyrazol-4-yl)methanethiol is Cc1[nH]ncc1CS.
What is the InChIKey of (5-methyl-1H-pyrazol-4-yl)methanethiol?
The InChIKey is XHGWCEXZQVFZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c1-4-5(3-8)2-6-7-4/h2,8H,3H2,1H3,(H,6,7).
What are the key properties of (5-methyl-1H-pyrazol-4-yl)methanethiol?
(5-methyl-1H-pyrazol-4-yl)methanethiol has a molecular weight of 128.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-4-yl)methanethiol is sourced from PubChem (CID 20648898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).